MMsINC Database Search


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MMsINC code: MMs02122925

Type: Ionized
Formula: C₁₅H₁₁BrNO₃-

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1C(=O)[O-])C

InChI:

InChI=1/C15H12BrNO3/c1-9-5-6-13(12(7-9)15(19)20)17-14(18)10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4148 kcal/mol

Physical Properties
Molecular Weight: 333.161 g/mol	logS: -5.14903	SlogP: 2.37332	Reactive groups: 0

Topological Properties
Globularity: 0.0178479	Sterimol/B1: 2.59129	Sterimol/B2: 3.20264	Sterimol/B3: 3.70745
Sterimol/B4: 5.45768	Sterimol/L: 15.2639

Surface and Volume Properties
Accessible surface: 514.369	Positive charged surface: 213.413	Negative charged surface: 300.956	Volume: 270.25
Hydrophobic surface: 410.644	Hydrophilic surface: 103.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02122924
KEYORGANICS-ZINC04105132